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Title: Materials Data on Li6Sb2S7 by Materials Project

Abstract

Li6Sb2S7 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are three inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to five S2- atoms to form LiS5 trigonal bipyramids that share corners with six LiS5 square pyramids, corners with three equivalent LiS5 trigonal bipyramids, edges with four equivalent SbS6 octahedra, and edges with four LiS5 square pyramids. There are a spread of Li–S bond distances ranging from 2.51–2.72 Å. In the second Li1+ site, Li1+ is bonded to five S2- atoms to form LiS5 square pyramids that share corners with five LiS5 square pyramids, corners with four equivalent LiS5 trigonal bipyramids, edges with four equivalent SbS6 octahedra, edges with two equivalent LiS5 square pyramids, and edges with two equivalent LiS5 trigonal bipyramids. There are a spread of Li–S bond distances ranging from 2.53–2.66 Å. In the third Li1+ site, Li1+ is bonded to five S2- atoms to form LiS5 square pyramids that share corners with three equivalent SbS6 octahedra, corners with four LiS5 square pyramids, corners with two equivalent LiS5 trigonal bipyramids, edges with three equivalent SbS6 octahedra, edges with three LiS5 square pyramids, and edges with two equivalent LiS5 trigonal bipyramids. The corner-sharingmore » octahedra tilt angles range from 5–15°. There are a spread of Li–S bond distances ranging from 2.51–2.96 Å. Sb4+ is bonded to six S2- atoms to form SbS6 octahedra that share corners with three equivalent SbS6 octahedra, corners with three equivalent LiS5 square pyramids, an edgeedge with one SbS6 octahedra, edges with seven LiS5 square pyramids, and edges with four equivalent LiS5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 0–6°. There are a spread of Sb–S bond distances ranging from 2.48–2.67 Å. There are four inequivalent S2- sites. In the first S2- site, S2- is bonded to four Li1+ and two equivalent Sb4+ atoms to form SLi4Sb2 octahedra that share corners with six equivalent SLi5Sb octahedra and edges with ten SLi4Sb2 octahedra. The corner-sharing octahedra tilt angles range from 5–21°. In the second S2- site, S2- is bonded to four Li1+ and two equivalent Sb4+ atoms to form a mixture of edge and corner-sharing SLi4Sb2 octahedra. The corner-sharing octahedra tilt angles range from 1–14°. In the third S2- site, S2- is bonded to five Li1+ and one Sb4+ atom to form a mixture of edge and corner-sharing SLi5Sb octahedra. The corner-sharing octahedra tilt angles range from 5–21°. In the fourth S2- site, S2- is bonded to four Li1+ and two equivalent Sb4+ atoms to form a mixture of edge and corner-sharing SLi4Sb2 octahedra. The corner-sharing octahedra tilt angles range from 1–14°.« less

Publication Date:
Other Number(s):
mp-776405
DOE Contract Number:  
AC02-05CH11231; EDCBEE
Product Type:
Dataset
Research Org.:
Lawrence Berkeley National Lab. (LBNL), Berkeley, CA (United States). LBNL Materials Project
Sponsoring Org.:
USDOE Office of Science (SC), Basic Energy Sciences (BES)
Subject:
36 MATERIALS SCIENCE
Keywords:
crystal structure; Li6Sb2S7; Li-S-Sb
OSTI Identifier:
1304257
DOI:
10.17188/1304257

Citation Formats

The Materials Project. Materials Data on Li6Sb2S7 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1304257.
The Materials Project. Materials Data on Li6Sb2S7 by Materials Project. United States. doi:10.17188/1304257.
The Materials Project. 2020. "Materials Data on Li6Sb2S7 by Materials Project". United States. doi:10.17188/1304257. https://www.osti.gov/servlets/purl/1304257. Pub date:Thu Apr 30 00:00:00 EDT 2020
@article{osti_1304257,
title = {Materials Data on Li6Sb2S7 by Materials Project},
author = {The Materials Project},
abstractNote = {Li6Sb2S7 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are three inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to five S2- atoms to form LiS5 trigonal bipyramids that share corners with six LiS5 square pyramids, corners with three equivalent LiS5 trigonal bipyramids, edges with four equivalent SbS6 octahedra, and edges with four LiS5 square pyramids. There are a spread of Li–S bond distances ranging from 2.51–2.72 Å. In the second Li1+ site, Li1+ is bonded to five S2- atoms to form LiS5 square pyramids that share corners with five LiS5 square pyramids, corners with four equivalent LiS5 trigonal bipyramids, edges with four equivalent SbS6 octahedra, edges with two equivalent LiS5 square pyramids, and edges with two equivalent LiS5 trigonal bipyramids. There are a spread of Li–S bond distances ranging from 2.53–2.66 Å. In the third Li1+ site, Li1+ is bonded to five S2- atoms to form LiS5 square pyramids that share corners with three equivalent SbS6 octahedra, corners with four LiS5 square pyramids, corners with two equivalent LiS5 trigonal bipyramids, edges with three equivalent SbS6 octahedra, edges with three LiS5 square pyramids, and edges with two equivalent LiS5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 5–15°. There are a spread of Li–S bond distances ranging from 2.51–2.96 Å. Sb4+ is bonded to six S2- atoms to form SbS6 octahedra that share corners with three equivalent SbS6 octahedra, corners with three equivalent LiS5 square pyramids, an edgeedge with one SbS6 octahedra, edges with seven LiS5 square pyramids, and edges with four equivalent LiS5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 0–6°. There are a spread of Sb–S bond distances ranging from 2.48–2.67 Å. There are four inequivalent S2- sites. In the first S2- site, S2- is bonded to four Li1+ and two equivalent Sb4+ atoms to form SLi4Sb2 octahedra that share corners with six equivalent SLi5Sb octahedra and edges with ten SLi4Sb2 octahedra. The corner-sharing octahedra tilt angles range from 5–21°. In the second S2- site, S2- is bonded to four Li1+ and two equivalent Sb4+ atoms to form a mixture of edge and corner-sharing SLi4Sb2 octahedra. The corner-sharing octahedra tilt angles range from 1–14°. In the third S2- site, S2- is bonded to five Li1+ and one Sb4+ atom to form a mixture of edge and corner-sharing SLi5Sb octahedra. The corner-sharing octahedra tilt angles range from 5–21°. In the fourth S2- site, S2- is bonded to four Li1+ and two equivalent Sb4+ atoms to form a mixture of edge and corner-sharing SLi4Sb2 octahedra. The corner-sharing octahedra tilt angles range from 1–14°.},
doi = {10.17188/1304257},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {4}
}

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